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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:35:12 UTC

Update Date

2021-09-26 23:04:14 UTC

HMDB ID

HMDB0251938

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Erythromycin propionate

Description

Erythromycin propionate belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review a small amount of articles have been published on Erythromycin propionate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Erythromycin propionate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Erythromycin propionate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112111352D          

 55 57  0  0  0  0            999 V2000
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -1.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -1.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -4.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -6.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223   -7.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0108   -5.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3981   -6.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  3 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 32  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
  9 51  1  0  0  0  0
  6 52  1  0  0  0  0
  5 53  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
M  END

HMDB0251938
     RDKit          3D
Erythromycin propionate
126128  0  0  0  0  0  0  0  0999 V2000
   -5.9253    3.1937   -3.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961    1.9877   -2.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927    1.4086   -1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206    1.9421   -0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819    0.2546   -1.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -0.3338    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -0.6138    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    0.4532    0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    0.4855   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    0.2247    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -0.3548    1.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.7332   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -1.6012    0.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -2.9087    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -3.6936    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -5.1323    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -5.7678    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -5.6940    0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336   -6.9915    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -5.1184    2.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -5.3269    3.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -3.7331    2.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -3.8175    4.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -3.4568    1.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -0.1232   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -1.1792   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    0.7002    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    0.2033    1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    1.9401    0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    2.4450   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    1.7060   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    1.7725    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    3.9092   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407    4.5019   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800    4.3488   -2.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    4.6403   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    3.9736    0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    5.1603   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    6.7058   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    4.8369   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444    5.3668   -0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    3.8455   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    3.6726   -3.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    2.6562   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    1.6365   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    1.2155   -2.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    2.3691   -0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -0.8557    1.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123   -1.9921    2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153   -2.0281    3.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -2.2892    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066   -1.7022   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3380   -1.6497   -0.7688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3536   -0.8069   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8817   -3.0283   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9690    3.7185   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543    3.9615   -3.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9566    2.8953   -3.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182    1.3016   -3.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784    2.4120   -3.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841    0.2621    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -1.5788    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -0.4838   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    1.1926    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616   -0.6496    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974   -1.2352    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008    0.4514    2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323   -1.2741   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -3.2339   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -3.8105   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -3.2552    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635   -4.9864    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464   -6.4966    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -6.2606   -0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783   -7.1945    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036   -7.2879   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050   -7.6306    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   -5.8275    2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -4.8643    4.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502   -2.9993    2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -4.6959    4.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -2.9112    4.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -3.8598    5.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198    0.5664   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -1.5900   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123   -1.9463   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263   -0.7194   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196    2.1111   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3297    1.9692   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    0.6413   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    2.4201    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991    0.7357    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    1.9135    1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8577    4.2467    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6429    4.2857   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698    5.6345   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    3.5840   -2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    5.5756    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    3.8761    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    4.8536   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885    7.0568   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347    6.9894   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259    7.0751   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    4.3847   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869    3.1574   -3.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    4.7090   -3.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    3.1305   -2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 55126  1  0
M  END

  Mrv1652309112111352D          

 55 57  0  0  0  0            999 V2000
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    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -1.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -1.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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  3 18  1  0  0  0  0
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 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
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 13 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 35 44  1  0  0  0  0
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 45 46  2  0  0  0  0
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 47 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
  9 51  1  0  0  0  0
  6 52  1  0  0  0  0
  5 53  1  0  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251938

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2OC(=O)CC)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3

> <INCHI_KEY>
TYQXKHPOXXXCTP-UHFFFAOYSA-N

> <FORMULA>
C40H71NO14

> <MOLECULAR_WEIGHT>
790.001

> <EXACT_MASS>
789.48745597

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
84.5677655350261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(dimethylamino)-2-({14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-6-yl}oxy)-6-methyloxan-3-yl propanoate

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.7380501046666654

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.221898722052934

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.663940876900543

> <JCHEM_PKA_STRONGEST_BASIC>
7.86700900717075

> <JCHEM_POLAR_SURFACE_AREA>
199.98

> <JCHEM_REFRACTIVITY>
199.8155000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erythromycin propionate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251938
     RDKit          3D
Erythromycin propionate
126128  0  0  0  0  0  0  0  0999 V2000
   -5.9253    3.1937   -3.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961    1.9877   -2.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927    1.4086   -1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206    1.9421   -0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819    0.2546   -1.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -0.3338    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -0.6138    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    0.4532    0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    0.4855   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    0.2247    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -0.3548    1.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.7332   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -1.6012    0.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -2.9087    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -3.6936    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -5.1323    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -5.7678    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -5.6940    0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336   -6.9915    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -5.1184    2.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -5.3269    3.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -3.7331    2.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -3.8175    4.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -3.4568    1.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -0.1232   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -1.1792   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    0.7002    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    0.2033    1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3960    2.4450   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    1.7060   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    1.7725    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    3.9092   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407    4.5019   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800    4.3488   -2.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    4.6403   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    3.9736    0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    5.1603   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    6.7058   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    4.8369   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444    5.3668   -0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    3.8455   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    3.6726   -3.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    2.6562   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    1.6365   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    1.2155   -2.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    2.3691   -0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2513   -2.2892    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066   -1.7022   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3380   -1.6497   -0.7688 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8817   -3.0283   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1198    0.5664   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -1.5900   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123   -1.9463   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263   -0.7194   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196    2.1111   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3297    1.9692   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    0.6413   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596    2.4201    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991    0.7357    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    1.9135    1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8577    4.2467    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6429    4.2857   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698    5.6345   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    3.5840   -2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7036    5.5756    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    3.8761    1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    4.8536   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885    7.0568   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347    6.9894   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259    7.0751   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8897    4.3847   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869    3.1574   -3.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    4.7090   -3.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    3.1305   -2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    3.1330    0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    2.3515   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195    0.3902   -2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.9416   -3.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.0301   -3.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    2.5469    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -2.8644    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045   -1.8492    4.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4912   -3.3769    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089   -2.3347   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6628   -0.1096   -1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2729   -1.3828    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7054   -3.1614   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369   -3.7056   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3320   -3.1214    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.279  -3.260   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.725  -3.260   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.264  -3.207   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.430  -7.994   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       2.667 -12.320   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.189 -12.744   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.562 -13.390   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      16.820 -11.014   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      17.543 -12.266   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   54   55                                             
CONECT    5    4    6   53                                                  
CONECT    6    5    7   52                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   51                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   49   50                                             
CONECT   12   11   13   33                                                  
CONECT   13   12   14   32                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    3                                                       
CONECT   19   15                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29   30                                             
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   23   31                                                       
CONECT   31   30                                                            
CONECT   32   13                                                            
CONECT   33   12   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38                                                            
CONECT   41   36   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   35   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51    9                                                            
CONECT   52    6                                                            
CONECT   53    5                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

COMPND    HMDB0251938
HETATM    1  C1  UNL     1      -5.925   3.194  -3.012  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.996   1.988  -2.964  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.093   1.409  -1.604  1.00  0.00           C  
HETATM    4  O1  UNL     1      -5.821   1.942  -0.741  1.00  0.00           O  
HETATM    5  O2  UNL     1      -4.382   0.255  -1.235  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.427  -0.334   0.018  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.075  -0.614   0.674  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.281   0.453   0.516  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.128   0.485  -0.202  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.149   0.225   0.586  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.167  -0.355   1.959  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.100  -0.733  -0.074  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.531  -1.601   0.914  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.234  -2.909   0.838  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.541  -3.694   0.652  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.394  -5.132   1.178  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.762  -5.768   0.917  1.00  0.00           C  
HETATM   18  O5  UNL     1       1.411  -5.694   0.401  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.134  -6.992   0.662  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.118  -5.118   2.643  1.00  0.00           C  
HETATM   21  O6  UNL     1       3.240  -5.327   3.429  1.00  0.00           O  
HETATM   22  C16 UNL     1       1.547  -3.733   2.972  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.847  -3.817   4.319  1.00  0.00           C  
HETATM   24  O7  UNL     1       0.648  -3.457   1.973  1.00  0.00           O  
HETATM   25  C18 UNL     1       2.349  -0.123  -0.669  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.222  -1.179  -1.332  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.072   0.700   0.320  1.00  0.00           C  
HETATM   28  O8  UNL     1       3.226   0.203   1.467  1.00  0.00           O  
HETATM   29  O9  UNL     1       3.578   1.940   0.087  1.00  0.00           O  
HETATM   30  C21 UNL     1       4.396   2.445  -0.901  1.00  0.00           C  
HETATM   31  C22 UNL     1       5.713   1.706  -0.901  1.00  0.00           C  
HETATM   32  C23 UNL     1       6.483   1.773   0.368  1.00  0.00           C  
HETATM   33  C24 UNL     1       4.464   3.909  -0.881  1.00  0.00           C  
HETATM   34  C25 UNL     1       5.741   4.502  -0.321  1.00  0.00           C  
HETATM   35  O10 UNL     1       4.480   4.349  -2.240  1.00  0.00           O  
HETATM   36  C26 UNL     1       3.288   4.640  -0.283  1.00  0.00           C  
HETATM   37  O11 UNL     1       2.616   3.974   0.700  1.00  0.00           O  
HETATM   38  C27 UNL     1       2.304   5.160  -1.307  1.00  0.00           C  
HETATM   39  C28 UNL     1       2.333   6.706  -1.357  1.00  0.00           C  
HETATM   40  C29 UNL     1       0.895   4.837  -1.004  1.00  0.00           C  
HETATM   41  O12 UNL     1       0.344   5.367  -0.076  1.00  0.00           O  
HETATM   42  C30 UNL     1       0.069   3.846  -1.814  1.00  0.00           C  
HETATM   43  C31 UNL     1       0.831   3.673  -3.074  1.00  0.00           C  
HETATM   44  C32 UNL     1      -0.006   2.656  -0.908  1.00  0.00           C  
HETATM   45  C33 UNL     1      -1.048   1.636  -1.144  1.00  0.00           C  
HETATM   46  C34 UNL     1      -1.148   1.216  -2.574  1.00  0.00           C  
HETATM   47  O13 UNL     1      -2.263   2.369  -0.905  1.00  0.00           O  
HETATM   48  O14 UNL     1      -3.423  -0.856   1.998  1.00  0.00           O  
HETATM   49  C35 UNL     1      -4.112  -1.992   2.244  1.00  0.00           C  
HETATM   50  C36 UNL     1      -4.615  -2.028   3.706  1.00  0.00           C  
HETATM   51  C37 UNL     1      -5.251  -2.289   1.317  1.00  0.00           C  
HETATM   52  C38 UNL     1      -5.107  -1.702  -0.036  1.00  0.00           C  
HETATM   53  N1  UNL     1      -6.338  -1.650  -0.769  1.00  0.00           N  
HETATM   54  C39 UNL     1      -7.354  -0.807  -0.231  1.00  0.00           C  
HETATM   55  C40 UNL     1      -6.882  -3.028  -0.744  1.00  0.00           C  
HETATM   56  H1  UNL     1      -5.969   3.718  -2.031  1.00  0.00           H  
HETATM   57  H2  UNL     1      -5.554   3.962  -3.745  1.00  0.00           H  
HETATM   58  H3  UNL     1      -6.957   2.895  -3.272  1.00  0.00           H  
HETATM   59  H4  UNL     1      -5.318   1.302  -3.748  1.00  0.00           H  
HETATM   60  H5  UNL     1      -3.978   2.412  -3.147  1.00  0.00           H  
HETATM   61  H6  UNL     1      -5.084   0.262   0.694  1.00  0.00           H  
HETATM   62  H7  UNL     1      -2.706  -1.579   0.279  1.00  0.00           H  
HETATM   63  H8  UNL     1      -1.183  -0.484  -0.784  1.00  0.00           H  
HETATM   64  H9  UNL     1       0.618   1.193   0.825  1.00  0.00           H  
HETATM   65  H10 UNL     1       0.762  -0.650   2.494  1.00  0.00           H  
HETATM   66  H11 UNL     1      -0.797  -1.235   1.910  1.00  0.00           H  
HETATM   67  H12 UNL     1      -0.601   0.451   2.629  1.00  0.00           H  
HETATM   68  H13 UNL     1       0.532  -1.274  -0.865  1.00  0.00           H  
HETATM   69  H14 UNL     1       0.611  -3.234  -0.021  1.00  0.00           H  
HETATM   70  H15 UNL     1       2.832  -3.810  -0.392  1.00  0.00           H  
HETATM   71  H16 UNL     1       3.385  -3.255   1.209  1.00  0.00           H  
HETATM   72  H17 UNL     1       4.564  -4.986   0.900  1.00  0.00           H  
HETATM   73  H18 UNL     1       4.046  -6.497   1.676  1.00  0.00           H  
HETATM   74  H19 UNL     1       3.774  -6.261  -0.084  1.00  0.00           H  
HETATM   75  H20 UNL     1       0.778  -7.194   1.668  1.00  0.00           H  
HETATM   76  H21 UNL     1       0.304  -7.288  -0.055  1.00  0.00           H  
HETATM   77  H22 UNL     1       2.005  -7.631   0.387  1.00  0.00           H  
HETATM   78  H23 UNL     1       1.338  -5.827   2.938  1.00  0.00           H  
HETATM   79  H24 UNL     1       3.238  -4.864   4.290  1.00  0.00           H  
HETATM   80  H25 UNL     1       2.350  -2.999   2.985  1.00  0.00           H  
HETATM   81  H26 UNL     1       0.188  -4.696   4.370  1.00  0.00           H  
HETATM   82  H27 UNL     1       0.262  -2.911   4.496  1.00  0.00           H  
HETATM   83  H28 UNL     1       1.668  -3.860   5.089  1.00  0.00           H  
HETATM   84  H29 UNL     1       2.120   0.566  -1.531  1.00  0.00           H  
HETATM   85  H30 UNL     1       3.998  -1.590  -0.654  1.00  0.00           H  
HETATM   86  H31 UNL     1       2.612  -1.946  -1.843  1.00  0.00           H  
HETATM   87  H32 UNL     1       3.826  -0.719  -2.174  1.00  0.00           H  
HETATM   88  H33 UNL     1       3.920   2.111  -1.887  1.00  0.00           H  
HETATM   89  H34 UNL     1       6.330   1.969  -1.808  1.00  0.00           H  
HETATM   90  H35 UNL     1       5.446   0.641  -1.071  1.00  0.00           H  
HETATM   91  H36 UNL     1       7.360   2.420   0.390  1.00  0.00           H  
HETATM   92  H37 UNL     1       6.899   0.736   0.567  1.00  0.00           H  
HETATM   93  H38 UNL     1       5.764   1.913   1.212  1.00  0.00           H  
HETATM   94  H39 UNL     1       5.858   4.247   0.747  1.00  0.00           H  
HETATM   95  H40 UNL     1       6.643   4.286  -0.874  1.00  0.00           H  
HETATM   96  H41 UNL     1       5.670   5.634  -0.315  1.00  0.00           H  
HETATM   97  H42 UNL     1       4.495   3.584  -2.866  1.00  0.00           H  
HETATM   98  H43 UNL     1       3.704   5.576   0.210  1.00  0.00           H  
HETATM   99  H44 UNL     1       3.242   3.876   1.484  1.00  0.00           H  
HETATM  100  H45 UNL     1       2.659   4.854  -2.286  1.00  0.00           H  
HETATM  101  H46 UNL     1       2.189   7.057  -0.321  1.00  0.00           H  
HETATM  102  H47 UNL     1       1.435   6.989  -1.937  1.00  0.00           H  
HETATM  103  H48 UNL     1       3.226   7.075  -1.861  1.00  0.00           H  
HETATM  104  H49 UNL     1      -0.890   4.385  -1.960  1.00  0.00           H  
HETATM  105  H50 UNL     1       0.387   3.157  -3.906  1.00  0.00           H  
HETATM  106  H51 UNL     1       1.042   4.709  -3.470  1.00  0.00           H  
HETATM  107  H52 UNL     1       1.782   3.130  -2.834  1.00  0.00           H  
HETATM  108  H53 UNL     1      -0.283   3.133   0.099  1.00  0.00           H  
HETATM  109  H54 UNL     1       1.015   2.352  -0.729  1.00  0.00           H  
HETATM  110  H55 UNL     1      -1.919   0.390  -2.691  1.00  0.00           H  
HETATM  111  H56 UNL     1      -0.182   0.942  -3.045  1.00  0.00           H  
HETATM  112  H57 UNL     1      -1.569   2.030  -3.235  1.00  0.00           H  
HETATM  113  H58 UNL     1      -2.310   2.547   0.085  1.00  0.00           H  
HETATM  114  H59 UNL     1      -3.402  -2.864   2.175  1.00  0.00           H  
HETATM  115  H60 UNL     1      -3.805  -1.849   4.426  1.00  0.00           H  
HETATM  116  H61 UNL     1      -5.496  -1.374   3.839  1.00  0.00           H  
HETATM  117  H62 UNL     1      -4.971  -3.079   3.877  1.00  0.00           H  
HETATM  118  H63 UNL     1      -6.162  -1.835   1.793  1.00  0.00           H  
HETATM  119  H64 UNL     1      -5.491  -3.377   1.259  1.00  0.00           H  
HETATM  120  H65 UNL     1      -4.409  -2.335  -0.665  1.00  0.00           H  
HETATM  121  H66 UNL     1      -7.663  -0.110  -1.072  1.00  0.00           H  
HETATM  122  H67 UNL     1      -8.273  -1.383   0.008  1.00  0.00           H  
HETATM  123  H68 UNL     1      -7.048  -0.142   0.593  1.00  0.00           H  
HETATM  124  H69 UNL     1      -7.705  -3.161  -1.446  1.00  0.00           H  
HETATM  125  H70 UNL     1      -6.037  -3.706  -0.820  1.00  0.00           H  
HETATM  126  H71 UNL     1      -7.332  -3.121   0.289  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   52   61
CONECT    7    8   48   62
CONECT    8    9
CONECT    9   10   45   63
CONECT   10   11   12   64
CONECT   11   65   66   67
CONECT   12   13   25   68
CONECT   13   14
CONECT   14   15   24   69
CONECT   15   16   70   71
CONECT   16   17   18   20
CONECT   17   72   73   74
CONECT   18   19
CONECT   19   75   76   77
CONECT   20   21   22   78
CONECT   21   79
CONECT   22   23   24   80
CONECT   23   81   82   83
CONECT   25   26   27   84
CONECT   26   85   86   87
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31   33   88
CONECT   31   32   89   90
CONECT   32   91   92   93
CONECT   33   34   35   36
CONECT   34   94   95   96
CONECT   35   97
CONECT   36   37   38   98
CONECT   37   99
CONECT   38   39   40  100
CONECT   39  101  102  103
CONECT   40   41   41   42
CONECT   42   43   44  104
CONECT   43  105  106  107
CONECT   44   45  108  109
CONECT   45   46   47
CONECT   46  110  111  112
CONECT   47  113
CONECT   48   49
CONECT   49   50   51  114
CONECT   50  115  116  117
CONECT   51   52  118  119
CONECT   52   53  120
CONECT   53   54   55
CONECT   54  121  122  123
CONECT   55  124  125  126
END

HMDB0251938
     RDKit          3D
Erythromycin propionate
126128  0  0  0  0  0  0  0  0999 V2000
   -5.9253    3.1937   -3.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9961    1.9877   -2.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0927    1.4086   -1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8206    1.9421   -0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819    0.2546   -1.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273   -0.3338    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -0.6138    0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    0.4532    0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    0.4855   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    0.2247    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -0.3548    1.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.7332   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -1.6012    0.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -2.9087    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408   -3.6936    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -5.1323    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -5.7678    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4111   -5.6940    0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336   -6.9915    0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -5.1184    2.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -5.3269    3.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -3.7331    2.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -3.8175    4.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -3.4568    1.9726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3486   -0.1232   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -1.1792   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723    0.7002    0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258    0.2033    1.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782    1.9401    0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    2.4450   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7127    1.7060   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825    1.7725    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    3.9092   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7407    4.5019   -0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800    4.3488   -2.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    4.6403   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6162    3.9736    0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    5.1603   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    6.7058   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    4.8369   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444    5.3668   -0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690    3.8455   -1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    3.6726   -3.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059    2.6562   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    1.6365   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    1.2155   -2.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    2.3691   -0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -0.8557    1.9979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123   -1.9921    2.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153   -2.0281    3.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513   -2.2892    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066   -1.7022   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3380   -1.6497   -0.7688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3536   -0.8069   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8817   -3.0283   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9690    3.7185   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543    3.9615   -3.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9566    2.8953   -3.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182    1.3016   -3.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784    2.4120   -3.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0841    0.2621    0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -1.5788    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -0.4838   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    1.1926    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616   -0.6496    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7974   -1.2352    1.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008    0.4514    2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323   -1.2741   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112   -3.2339   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Erythromycin propionic acid	Generator

Chemical Formula

C₄₀H₇₁NO₁₄

Average Molecular Weight

790.001

Monoisotopic Molecular Weight

789.48745597

IUPAC Name

4-(dimethylamino)-2-({14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradecan-6-yl}oxy)-6-methyloxan-3-yl propanoate

Traditional Name

erythromycin propionate

CAS Registry Number

Not Available

SMILES

CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2OC(=O)CC)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O

InChI Identifier

InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3

InChI Key

TYQXKHPOXXXCTP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Acetal
Polyol
Carboxylic acid derivative
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Alcohol
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.18	ALOGPS
logP	3.74	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	7.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	199.98 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	199.82 m³·mol⁻¹	ChemAxon
Polarizability	84.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	273.567	30932474
DeepCCS	[M-H]-	271.689	30932474
DeepCCS	[M-2H]-	305.233	30932474
DeepCCS	[M+Na]+	279.308	30932474
AllCCS	[M+H]+	269.4	32859911
AllCCS	[M+H-H2O]+	269.1	32859911
AllCCS	[M+NH4]+	269.7	32859911
AllCCS	[M+Na]+	269.8	32859911
AllCCS	[M-H]-	259.0	32859911
AllCCS	[M+Na-2H]-	265.1	32859911
AllCCS	[M+HCOO]-	271.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Erythromycin propionate	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2OC(=O)CC)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O	3904.7	Standard polar	33892256
Erythromycin propionate	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2OC(=O)CC)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O	4133.0	Standard non polar	33892256
Erythromycin propionate	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2OC(=O)CC)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O	4453.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin propionate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin propionate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin propionate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin propionate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin propionate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin propionate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythromycin propionate 10V, Positive-QTOF	splash10-0006-0000000900-cdf9038706046833c1f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythromycin propionate 20V, Positive-QTOF	splash10-002f-3900002700-bda8b314bc9a29e40518	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythromycin propionate 40V, Positive-QTOF	splash10-0a4l-5910020000-fcaa85c5e52cc2cd5fe0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythromycin propionate 10V, Negative-QTOF	splash10-00di-9000000500-7739946a16ee349d5ea0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythromycin propionate 20V, Negative-QTOF	splash10-05fr-9000000000-8faa48e90b0a53d3b236	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythromycin propionate 40V, Negative-QTOF	splash10-00dr-8910000300-dfbc63fa2022ee7214f1	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3143

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3258

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Erythromycin propionate (HMDB0251938)

MOL for HMDB0251938 (Erythromycin propionate)

3D MOL for HMDB0251938 (Erythromycin propionate)

3D SDF for HMDB0251938 (Erythromycin propionate)

3D-SDF for HMDB0251938 (Erythromycin propionate)

PDB for HMDB0251938 (Erythromycin propionate)

3D PDB for HMDB0251938 (Erythromycin propionate)

SMILES for HMDB0251938 (Erythromycin propionate)

INCHI for HMDB0251938 (Erythromycin propionate)

Structure for HMDB0251938 (Erythromycin propionate)

3D Structure for HMDB0251938 (Erythromycin propionate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra